Crystallography Open Database

Information card for entry 1570991

Preview

Coordinates	1570991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H54 B Fe N7 O3
Calculated formula	C52 H54 B Fe N7 O3
SMILES	[Fe]123([n]4c(N(c5[n]3c(ccc5)C(=N1=O)C)c1ccccc1)cccc4C(=[N]2O)C)([N]#CC)[N]#CC.O(CC)CC.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Catalytic reduction of oxygen to water by non-heme iron complexes: exploring the effect of the secondary coordination sphere proton exchanging site.
Authors of publication	Santra, Aakash; Das, Avijit; Kaur, Simarjeet; Jain, Priya; Ingole, Pravin P.; Paria, Sayantan
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	11
Pages of publication	4095 - 4105
a	26.5624 ± 0.0009 Å
b	26.5624 ± 0.0009 Å
c	14.7302 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	10393.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0773
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301209 (current)	2025-07-10	cif/1: Fixing Z values and formulae	1570991.cif
290860	2024-04-05	cif/ Updating files of 1570991, 1570992, 1570993 Original log message: Adding full bibliography for 1570991--1570993.cif.	1570991.cif
289805	2024-02-14	cif/ Adding structures of 1570991, 1570992, 1570993 via cif-deposit CGI script.	1570991.cif